#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313917.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313917
loop_
_publ_author_name
'Jesper Bendix'
'Poul Steenberg'
'Inger Søtofte'
_publ_section_title
;
 Isolation and Molecular Structure of Hexacyanoruthenate(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4510
_journal_page_last               4512
_journal_paper_doi               10.1021/ic034287n
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'aqueous solution'
_chemical_formula_sum            'C78 H64 As3 N6 O2 Ru'
_chemical_formula_weight         1439.15
_chemical_melting_point          Decomposes
_chemical_name_systematic
; 
tris(tetraphenylarsonium)hexacyanoruthenate(III) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.346(2)
_cell_length_b                   23.107(5)
_cell_length_c                   25.015(5)
_cell_measurement_temperature    120(2)
_cell_volume                     6467(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement
'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)'
_computing_structure_solution
'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens SMART CCD Platform'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1518
_diffrn_reflns_av_sigmaI/netI    0.2548
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44493
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.925
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         16540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_obs          0.0645
_refine_ls_shift/esd_max         -0.209
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1039
_refine_ls_wR_factor_obs         0.0799
_reflns_number_observed          7415
_reflns_number_total             16540
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034287nsi20030316_101858.cif
_cod_data_source_block           psru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6467.1(22)
_cod_database_code               4313917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru Ru 0.09476(4) 0.51251(2) 0.24885(2) 0.01879(12) Uani 1 d . .
C1 C 0.2501(5) 0.4653(2) 0.2704(2) 0.0219(14) Uani 1 d . .
N1 N 0.3368(4) 0.4379(2) 0.2793(2) 0.0325(13) Uani 1 d . .
C2 C 0.0829(5) 0.5375(2) 0.3270(2) 0.0212(14) Uani 1 d . .
N2 N 0.0692(4) 0.5493(2) 0.3699(2) 0.0277(12) Uani 1 d . .
C3 C -0.0043(5) 0.4418(2) 0.2591(2) 0.0208(14) Uani 1 d . .
N3 N -0.0687(4) 0.4042(2) 0.2616(2) 0.0328(13) Uani 1 d . .
C4 C -0.0596(6) 0.5557(2) 0.2234(2) 0.0231(14) Uani 1 d . .
N4 N -0.1484(5) 0.5800(2) 0.2074(2) 0.0303(13) Uani 1 d . .
C5 C 0.0966(5) 0.4860(2) 0.1706(2) 0.0188(13) Uani 1 d . .
N5 N 0.0983(4) 0.4704(2) 0.1274(2) 0.0263(12) Uani 1 d . .
C6 C 0.1875(5) 0.5861(2) 0.2342(2) 0.0161(13) Uani 1 d . .
N6 N 0.2355(4) 0.6277(2) 0.2251(2) 0.0236(11) Uani 1 d . .
As1 As -0.41704(5) 0.34550(2) 0.47381(2) 0.01734(14) Uani 1 d . .
C7 C -0.3684(5) 0.3288(2) 0.5482(2) 0.0186(13) Uani 1 d . .
C8 C -0.3408(5) 0.3742(2) 0.5847(2) 0.0218(13) Uani 1 d . .
H8 H -0.3445(5) 0.4131(2) 0.5723(2) 0.026 Uiso 1 calc R .
C9 C -0.3082(5) 0.3620(2) 0.6390(2) 0.0264(15) Uani 1 d . .
H9 H -0.2897(5) 0.3927(2) 0.6643(2) 0.032 Uiso 1 calc R .
C10 C -0.3023(5) 0.3054(2) 0.6570(2) 0.0264(15) Uani 1 d . .
H10 H -0.2803(5) 0.2974(2) 0.6945(2) 0.032 Uiso 1 calc R .
C11 C -0.3283(5) 0.2601(2) 0.6204(2) 0.0246(14) Uani 1 d . .
H11 H -0.3238(5) 0.2212(2) 0.6330(2) 0.030 Uiso 1 calc R .
C12 C -0.3607(4) 0.2716(2) 0.5658(2) 0.0195(13) Uani 1 d . .
H12 H -0.3776(4) 0.2408(2) 0.5406(2) 0.023 Uiso 1 calc R .
C13 C -0.2935(5) 0.3836(2) 0.4440(2) 0.0213(13) Uani 1 d . .
C14 C -0.2989(5) 0.3821(2) 0.3883(2) 0.0294(15) Uani 1 d . .
H14 H -0.3640(5) 0.3635(2) 0.3661(2) 0.035 Uiso 1 calc R .
C15 C -0.2094(5) 0.4077(3) 0.3650(2) 0.031(2) Uani 1 d . .
H15 H -0.2129(5) 0.4071(3) 0.3268(2) 0.037 Uiso 1 calc R .
C16 C -0.1157(5) 0.4340(2) 0.3978(3) 0.034(2) Uani 1 d . .
H16 H -0.0544(5) 0.4519(2) 0.3819(3) 0.041 Uiso 1 calc R .
C17 C -0.1089(5) 0.4350(2) 0.4536(3) 0.037(2) Uani 1 d . .
H17 H -0.0432(5) 0.4533(2) 0.4757(3) 0.044 Uiso 1 calc R .
C18 C -0.1985(5) 0.4093(2) 0.4770(2) 0.0277(15) Uani 1 d . .
H18 H -0.1944(5) 0.4093(2) 0.5152(2) 0.033 Uiso 1 calc R .
C19 C -0.4503(5) 0.2761(2) 0.4335(2) 0.0167(13) Uani 1 d . .
C20 C -0.5667(5) 0.2598(2) 0.4135(2) 0.0215(14) Uani 1 d . .
H20 H -0.6316(5) 0.2831(2) 0.4204(2) 0.026 Uiso 1 calc R .
C21 C -0.5881(5) 0.2096(2) 0.3834(2) 0.030(2) Uani 1 d . .
H21 H -0.6677(5) 0.1990(2) 0.3685(2) 0.036 Uiso 1 calc R .
C22 C -0.4943(5) 0.1749(2) 0.3751(2) 0.0267(15) Uani 1 d . .
H22 H -0.5093(5) 0.1395(2) 0.3557(2) 0.032 Uiso 1 calc R .
C23 C -0.3796(5) 0.1913(2) 0.3947(2) 0.0280(15) Uani 1 d . .
H23 H -0.3151(5) 0.1679(2) 0.3877(2) 0.034 Uiso 1 calc R .
C24 C -0.3563(5) 0.2414(2) 0.4244(2) 0.0215(14) Uani 1 d . .
H24 H -0.2763(5) 0.2520(2) 0.4386(2) 0.026 Uiso 1 calc R .
C25 C -0.5582(5) 0.3920(2) 0.4670(2) 0.0197(13) Uani 1 d . .
C26 C -0.6188(5) 0.3982(2) 0.5105(2) 0.0268(15) Uani 1 d . .
H26 H -0.5891(5) 0.3803(2) 0.5442(2) 0.032 Uiso 1 calc R .
C27 C -0.7215(6) 0.4303(2) 0.5048(2) 0.037(2) Uani 1 d . .
H27 H -0.7634(6) 0.4343(2) 0.5344(2) 0.044 Uiso 1 calc R .
C28 C -0.7645(5) 0.4570(2) 0.4560(2) 0.0271(15) Uani 1 d . .
H28 H -0.8351(5) 0.4798(2) 0.4526(2) 0.032 Uiso 1 calc R .
C29 C -0.7054(5) 0.4508(2) 0.4121(2) 0.0274(15) Uani 1 d . .
H29 H -0.7356(5) 0.4686(2) 0.3783(2) 0.033 Uiso 1 calc R .
C30 C -0.6012(5) 0.4183(2) 0.4182(2) 0.0256(14) Uani 1 d . .
H30 H -0.5592(5) 0.4141(2) 0.3886(2) 0.031 Uiso 1 calc R .
As2 As 0.01886(5) 0.87670(2) 0.47325(2) 0.01843(14) Uani 1 d . .
C31 C 0.1769(5) 0.9005(2) 0.5043(2) 0.0208(14) Uani 1 d . .
C32 C 0.1938(5) 0.9315(2) 0.5524(2) 0.0190(13) Uani 1 d . .
H32 H 0.1291(5) 0.9380(2) 0.5714(2) 0.023 Uiso 1 calc R .
C33 C 0.3063(5) 0.9530(2) 0.5723(2) 0.0235(14) Uani 1 d . .
H33 H 0.3193(5) 0.9737(2) 0.6056(2) 0.028 Uiso 1 calc R .
C34 C 0.3991(5) 0.9446(2) 0.5444(2) 0.0228(14) Uani 1 d . .
H34 H 0.4759(5) 0.9598(2) 0.5582(2) 0.027 Uiso 1 calc R .
C35 C 0.3809(5) 0.9142(2) 0.4965(2) 0.0262(15) Uani 1 d . .
H35 H 0.4456(5) 0.9085(2) 0.4774(2) 0.031 Uiso 1 calc R .
C36 C 0.2690(5) 0.8917(2) 0.4758(2) 0.0200(13) Uani 1 d . .
H36 H 0.2565(5) 0.8707(2) 0.4427(2) 0.024 Uiso 1 calc R .
C37 C -0.0338(5) 0.9191(2) 0.4083(2) 0.0203(13) Uani 1 d . .
C38 C 0.0410(5) 0.9580(2) 0.3881(2) 0.0225(14) Uani 1 d . .
H38 H 0.1209(5) 0.9633(2) 0.4061(2) 0.027 Uiso 1 calc R .
C39 C -0.0019(5) 0.9889(2) 0.3417(2) 0.0272(14) Uani 1 d . .
H39 H 0.0490(5) 1.0149(2) 0.3268(2) 0.033 Uiso 1 calc R .
C40 C -0.1178(5) 0.9818(2) 0.3174(2) 0.0260(15) Uani 1 d . .
H40 H -0.1473(5) 1.0038(2) 0.2859(2) 0.031 Uiso 1 calc R .
C41 C -0.1926(5) 0.9441(2) 0.3372(2) 0.028(2) Uani 1 d . .
H41 H -0.2735(5) 0.9405(2) 0.3199(2) 0.034 Uiso 1 calc R .
C42 C -0.1501(5) 0.9113(2) 0.3822(2) 0.0250(14) Uani 1 d . .
H42 H -0.2002(5) 0.8836(2) 0.3953(2) 0.030 Uiso 1 calc R .
C43 C 0.0136(5) 0.7963(2) 0.4545(2) 0.0189(13) Uani 1 d . .
C44 C 0.0425(5) 0.7791(2) 0.4054(2) 0.0273(15) Uani 1 d . .
H44 H 0.0653(5) 0.8070(2) 0.3811(2) 0.033 Uiso 1 calc R .
C45 C 0.0381(5) 0.7210(3) 0.3918(2) 0.032(2) Uani 1 d . .
H45 H 0.0573(5) 0.7091(3) 0.3579(2) 0.038 Uiso 1 calc R .
C46 C 0.0065(5) 0.6807(3) 0.4266(2) 0.030(2) Uani 1 d . .
H46 H 0.0053(5) 0.6409(3) 0.4172(2) 0.037 Uiso 1 calc R .
C47 C -0.0235(6) 0.6975(2) 0.4752(2) 0.040(2) Uani 1 d . .
H47 H -0.0460(6) 0.6692(2) 0.4992(2) 0.048 Uiso 1 calc R .
C48 C -0.0212(5) 0.7557(2) 0.4894(2) 0.032(2) Uani 1 d . .
H48 H -0.0433(5) 0.7674(2) 0.5228(2) 0.038 Uiso 1 calc R .
C49 C -0.0842(5) 0.8910(2) 0.5250(2) 0.0165(12) Uani 1 d . .
C50 C -0.0630(5) 0.8642(2) 0.5752(2) 0.0204(14) Uani 1 d . .
H50 H 0.0033(5) 0.8389(2) 0.5844(2) 0.024 Uiso 1 calc R .
C51 C -0.1389(5) 0.8747(2) 0.6119(2) 0.0246(14) Uani 1 d . .
H51 H -0.1259(5) 0.8557(2) 0.6460(2) 0.029 Uiso 1 calc R .
C52 C -0.2327(5) 0.9121(2) 0.5993(2) 0.0217(14) Uani 1 d . .
H52 H -0.2843(5) 0.9194(2) 0.6248(2) 0.026 Uiso 1 calc R .
C53 C -0.2525(5) 0.9394(2) 0.5495(2) 0.0206(13) Uani 1 d . .
H53 H -0.3169(5) 0.9659(2) 0.5413(2) 0.025 Uiso 1 calc R .
C54 C -0.1800(5) 0.9286(2) 0.5115(2) 0.0200(13) Uani 1 d . .
H54 H -0.1952(5) 0.9465(2) 0.4769(2) 0.024 Uiso 1 calc R .
As3 As 0.15501(5) 0.76737(2) 0.78286(2) 0.02074(15) Uani 1 d . .
C55 C 0.1343(5) 0.7313(2) 0.8498(2) 0.0193(13) Uani 1 d . .
C56 C 0.0824(5) 0.6767(2) 0.8510(2) 0.0237(14) Uani 1 d . .
H56 H 0.0544(5) 0.6568(2) 0.8181(2) 0.030 Uiso 1 calc R .
C57 C 0.0715(5) 0.6515(2) 0.9002(2) 0.0248(14) Uani 1 d . .
H57 H 0.0346(5) 0.6146(2) 0.9011(2) 0.030 Uiso 1 calc R .
C58 C 0.1144(5) 0.6800(2) 0.9480(2) 0.0267(15) Uani 1 d . .
H58 H 0.1072(5) 0.6631(2) 0.9819(2) 0.032 Uiso 1 calc R .
C59 C 0.1681(5) 0.7336(3) 0.9460(2) 0.0282(15) Uani 1 d . .
H59 H 0.1992(5) 0.7528(3) 0.9789(2) 0.034 Uiso 1 calc R .
C60 C 0.1772(5) 0.7594(2) 0.8975(2) 0.0236(14) Uani 1 d . .
H60 H 0.2129(5) 0.7965(2) 0.8969(2) 0.028 Uiso 1 calc R .
C61 C 0.1419(5) 0.8479(2) 0.7954(2) 0.0188(13) Uani 1 d . .
C62 C 0.2367(5) 0.8798(2) 0.8225(2) 0.0270(14) Uani 1 d . .
H62 H 0.3125(5) 0.8620(2) 0.8329(2) 0.032 Uiso 1 calc R .
C63 C 0.2215(6) 0.9371(3) 0.8345(2) 0.031(2) Uani 1 d . .
H63 H 0.2868(6) 0.9590(3) 0.8527(2) 0.038 Uiso 1 calc R .
C64 C 0.1115(6) 0.9625(2) 0.8199(2) 0.032(2) Uani 1 d . .
H64 H 0.1008(6) 1.0019(2) 0.8291(2) 0.038 Uiso 1 calc R .
C65 C 0.0166(5) 0.9318(3) 0.7921(2) 0.030(2) Uani 1 d . .
H65 H -0.0584(5) 0.9502(3) 0.7814(2) 0.036 Uiso 1 calc R .
C66 C 0.0307(5) 0.8741(2) 0.7798(2) 0.0263(14) Uani 1 d . .
H66 H -0.0347(5) 0.8526(2) 0.7610(2) 0.032 Uiso 1 calc R .
C67 C 0.0393(5) 0.7390(2) 0.7249(2) 0.0218(14) Uani 1 d . .
C68 C -0.0748(5) 0.7236(3) 0.7320(2) 0.037(2) Uani 1 d . .
H68 H -0.1007(5) 0.7307(3) 0.7656(2) 0.045 Uiso 1 calc R .
C69 C -0.1512(6) 0.6976(3) 0.6898(3) 0.046(2) Uani 1 d . .
H69 H -0.2295(6) 0.6867(3) 0.6946(3) 0.055 Uiso 1 calc R .
C70 C -0.1137(6) 0.6873(3) 0.6406(2) 0.040(2) Uani 1 d . .
H70 H -0.1660(6) 0.6692(3) 0.6118(2) 0.049 Uiso 1 calc R .
C71 C -0.0013(6) 0.7033(2) 0.6339(2) 0.032(2) Uani 1 d . .
H71 H 0.0247(6) 0.6961(2) 0.6003(2) 0.038 Uiso 1 calc R .
C72 C 0.0753(5) 0.7299(2) 0.6754(2) 0.0288(15) Uani 1 d . .
H72 H 0.1525(5) 0.7419(2) 0.6700(2) 0.035 Uiso 1 calc R .
C73 C 0.3077(5) 0.7450(2) 0.7675(2) 0.0181(13) Uani 1 d . .
C74 C 0.3915(5) 0.7843(2) 0.7552(2) 0.0243(14) Uani 1 d . .
H74 H 0.3739(5) 0.8245(2) 0.7533(2) 0.029 Uiso 1 calc R .
C75 C 0.5008(5) 0.7644(3) 0.7456(2) 0.030(2) Uani 1 d . .
H75 H 0.5599(5) 0.7910(3) 0.7382(2) 0.036 Uiso 1 calc R .
C76 C 0.5239(6) 0.7061(3) 0.7467(2) 0.035(2) Uani 1 d . .
H76 H 0.5991(6) 0.6928(3) 0.7398(2) 0.042 Uiso 1 calc R .
C77 C 0.4408(5) 0.6666(3) 0.7576(2) 0.036(2) Uani 1 d . .
H77 H 0.4577(5) 0.6263(3) 0.7576(2) 0.043 Uiso 1 calc R .
C78 C 0.3319(5) 0.6860(2) 0.7686(2) 0.0258(14) Uani 1 d . .
H78 H 0.2741(5) 0.6592(2) 0.7768(2) 0.031 Uiso 1 calc R .
O1 O 0.1555(4) 0.8593(2) 0.6701(2) 0.0516(13) Uani 1 d . .
O2 O 0.2373(4) 0.8725(2) 0.3329(2) 0.0460(12) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ru C4 88.2(2) . . ?
C3 Ru C5 88.5(2) . . ?
C4 Ru C5 89.6(2) . . ?
C3 Ru C6 176.2(2) . . ?
C4 Ru C6 88.7(2) . . ?
C5 Ru C6 89.4(2) . . ?
C3 Ru C2 88.9(2) . . ?
C4 Ru C2 88.4(2) . . ?
C5 Ru C2 176.7(2) . . ?
C6 Ru C2 93.1(2) . . ?
C3 Ru C1 90.5(2) . . ?
C4 Ru C1 176.4(2) . . ?
C5 Ru C1 87.0(2) . . ?
C6 Ru C1 92.5(2) . . ?
C2 Ru C1 95.0(2) . . ?
N1 C1 Ru 175.9(5) . . ?
N2 C2 Ru 175.4(5) . . ?
N3 C3 Ru 173.7(5) . . ?
N4 C4 Ru 178.3(5) . . ?
N5 C5 Ru 178.9(5) . . ?
N6 C6 Ru 177.7(5) . . ?
C7 As1 C19 110.5(2) . . ?
C7 As1 C13 111.5(2) . . ?
C19 As1 C13 106.0(2) . . ?
C7 As1 C25 107.8(2) . . ?
C19 As1 C25 109.7(2) . . ?
C13 As1 C25 111.4(2) . . ?
C12 C7 C8 120.8(5) . . ?
C12 C7 As1 120.0(4) . . ?
C8 C7 As1 119.2(4) . . ?
C9 C8 C7 119.1(5) . . ?
C8 C9 C10 120.4(5) . . ?
C9 C10 C11 120.4(5) . . ?
C12 C11 C10 120.0(5) . . ?
C11 C12 C7 119.3(5) . . ?
C18 C13 C14 120.9(5) . . ?
C18 C13 As1 121.0(4) . . ?
C14 C13 As1 118.0(4) . . ?
C13 C14 C15 120.0(6) . . ?
C16 C15 C14 119.2(6) . . ?
C15 C16 C17 121.2(6) . . ?
C16 C17 C18 119.7(6) . . ?
C13 C18 C17 119.1(6) . . ?
C24 C19 C20 120.0(5) . . ?
C24 C19 As1 119.1(4) . . ?
C20 C19 As1 121.0(4) . . ?
C21 C20 C19 119.7(5) . . ?
C22 C21 C20 120.1(6) . . ?
C23 C22 C21 119.9(5) . . ?
C22 C23 C24 120.9(6) . . ?
C23 C24 C19 119.4(5) . . ?
C30 C25 C26 119.9(5) . . ?
C30 C25 As1 119.7(4) . . ?
C26 C25 As1 120.3(4) . . ?
C27 C26 C25 119.9(5) . . ?
C26 C27 C28 120.3(5) . . ?
C27 C28 C29 120.5(5) . . ?
C30 C29 C28 118.9(5) . . ?
C25 C30 C29 120.5(5) . . ?
C37 As2 C49 110.3(2) . . ?
C37 As2 C31 109.8(2) . . ?
C49 As2 C31 108.3(2) . . ?
C37 As2 C43 107.3(2) . . ?
C49 As2 C43 109.6(2) . . ?
C31 As2 C43 111.5(2) . . ?
C36 C31 C32 121.3(5) . . ?
C36 C31 As2 119.3(4) . . ?
C32 C31 As2 119.1(4) . . ?
C33 C32 C31 118.9(5) . . ?
C34 C33 C32 120.6(5) . . ?
C33 C34 C35 119.9(5) . . ?
C34 C35 C36 120.8(5) . . ?
C31 C36 C35 118.5(5) . . ?
C42 C37 C38 120.4(5) . . ?
C42 C37 As2 118.3(4) . . ?
C38 C37 As2 121.2(4) . . ?
C39 C38 C37 119.3(5) . . ?
C40 C39 C38 119.4(6) . . ?
C39 C40 C41 121.8(5) . . ?
C40 C41 C42 119.5(5) . . ?
C41 C42 C37 119.4(6) . . ?
C44 C43 C48 120.1(5) . . ?
C44 C43 As2 119.6(4) . . ?
C48 C43 As2 120.3(4) . . ?
C43 C44 C45 119.5(5) . . ?
C46 C45 C44 120.6(5) . . ?
C45 C46 C47 120.2(6) . . ?
C46 C47 C48 120.2(6) . . ?
C43 C48 C47 119.3(5) . . ?
C50 C49 C54 120.7(5) . . ?
C50 C49 As2 120.2(4) . . ?
C54 C49 As2 119.1(4) . . ?
C51 C50 C49 119.4(5) . . ?
C52 C51 C50 120.4(5) . . ?
C51 C52 C53 120.0(5) . . ?
C54 C53 C52 120.8(5) . . ?
C53 C54 C49 118.6(5) . . ?
C61 As3 C67 113.6(2) . . ?
C61 As3 C73 113.4(2) . . ?
C67 As3 C73 106.8(2) . . ?
C61 As3 C55 104.9(2) . . ?
C67 As3 C55 110.2(2) . . ?
C73 As3 C55 107.7(2) . . ?
C60 C55 C56 119.8(5) . . ?
C60 C55 As3 118.5(4) . . ?
C56 C55 As3 121.7(4) . . ?
C57 C56 C55 120.0(5) . . ?
C58 C57 C56 119.8(5) . . ?
C57 C58 C59 119.4(5) . . ?
C60 C59 C58 121.3(5) . . ?
C59 C60 C55 119.7(5) . . ?
C62 C61 C66 119.8(5) . . ?
C62 C61 As3 121.8(4) . . ?
C66 C61 As3 118.2(4) . . ?
C63 C62 C61 120.3(6) . . ?
C64 C63 C62 119.8(6) . . ?
C63 C64 C65 120.8(6) . . ?
C64 C65 C66 120.0(6) . . ?
C65 C66 C61 119.3(5) . . ?
C68 C67 C72 119.8(5) . . ?
C68 C67 As3 122.3(4) . . ?
C72 C67 As3 117.7(4) . . ?
C67 C68 C69 119.6(6) . . ?
C70 C69 C68 120.3(6) . . ?
C71 C70 C69 119.6(6) . . ?
C70 C71 C72 120.6(6) . . ?
C71 C72 C67 119.9(6) . . ?
C74 C73 C78 120.4(5) . . ?
C74 C73 As3 123.1(4) . . ?
C78 C73 As3 116.5(4) . . ?
C75 C74 C73 119.3(5) . . ?
C76 C75 C74 119.8(6) . . ?
C75 C76 C77 121.6(6) . . ?
C76 C77 C78 119.2(6) . . ?
C77 C78 C73 119.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru C3 2.023(6) . ?
Ru C4 2.025(6) . ?
Ru C5 2.054(5) . ?
Ru C6 2.064(6) . ?
Ru C2 2.064(6) . ?
Ru C1 2.066(6) . ?
C1 N1 1.161(6) . ?
C2 N2 1.143(6) . ?
C3 N3 1.145(6) . ?
C4 N4 1.165(7) . ?
C5 N5 1.142(6) . ?
C6 N6 1.147(6) . ?
As1 C7 1.890(5) . ?
As1 C19 1.900(5) . ?
As1 C13 1.909(5) . ?
As1 C25 1.912(5) . ?
C7 C12 1.391(7) . ?
C7 C8 1.393(7) . ?
C8 C9 1.377(7) . ?
C9 C10 1.380(7) . ?
C10 C11 1.389(7) . ?
C11 C12 1.379(6) . ?
C13 C18 1.379(7) . ?
C13 C14 1.383(7) . ?
C14 C15 1.384(7) . ?
C15 C16 1.372(8) . ?
C16 C17 1.385(7) . ?
C17 C18 1.389(7) . ?
C19 C24 1.383(7) . ?
C19 C20 1.384(7) . ?
C20 C21 1.384(7) . ?
C21 C22 1.375(7) . ?
C22 C23 1.367(7) . ?
C23 C24 1.376(7) . ?
C25 C30 1.377(7) . ?
C25 C26 1.389(7) . ?
C26 C27 1.368(7) . ?
C27 C28 1.381(7) . ?
C28 C29 1.387(7) . ?
C29 C30 1.387(7) . ?
As2 C37 1.906(5) . ?
As2 C49 1.911(5) . ?
As2 C31 1.913(5) . ?
As2 C43 1.916(5) . ?
C31 C36 1.374(7) . ?
C31 C32 1.387(7) . ?
C32 C33 1.382(7) . ?
C33 C34 1.370(7) . ?
C34 C35 1.374(7) . ?
C35 C36 1.390(7) . ?
C37 C42 1.383(7) . ?
C37 C38 1.388(7) . ?
C38 C39 1.382(7) . ?
C39 C40 1.364(7) . ?
C40 C41 1.365(7) . ?
C41 C42 1.378(7) . ?
C43 C44 1.381(7) . ?
C43 C48 1.384(7) . ?
C44 C45 1.383(7) . ?
C45 C46 1.363(7) . ?
C46 C47 1.371(7) . ?
C47 C48 1.390(7) . ?
C49 C50 1.387(6) . ?
C49 C54 1.388(7) . ?
C50 C51 1.379(7) . ?
C51 C52 1.367(7) . ?
C52 C53 1.381(6) . ?
C53 C54 1.378(6) . ?
As3 C61 1.896(5) . ?
As3 C67 1.903(5) . ?
As3 C73 1.906(5) . ?
As3 C55 1.918(5) . ?
C55 C60 1.376(6) . ?
C55 C56 1.395(7) . ?
C56 C57 1.387(7) . ?
C57 C58 1.382(7) . ?
C58 C59 1.383(7) . ?
C59 C60 1.371(7) . ?
C61 C62 1.385(7) . ?
C61 C66 1.396(7) . ?
C62 C63 1.374(7) . ?
C63 C64 1.373(8) . ?
C64 C65 1.378(7) . ?
C65 C66 1.383(7) . ?
C67 C68 1.382(7) . ?
C67 C72 1.383(7) . ?
C68 C69 1.387(7) . ?
C69 C70 1.387(8) . ?
C70 C71 1.366(8) . ?
C71 C72 1.383(7) . ?
C73 C74 1.387(7) . ?
C73 C78 1.389(7) . ?
C74 C75 1.381(7) . ?
C75 C76 1.372(7) . ?
C76 C77 1.372(7) . ?
C77 C78 1.384(7) . ?
